TURBOMOLE Modules > Ricc2

Getting MP2 or CC2 gradients for S0 in the gradient file without jobex script

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evgeniy:
Hello,

I wonder how one can get the gradient file with MP2 or CC2 (S0) gradients just like a "single-point" calculation, that is without evoking the jobex script?
Running dscf and then ricc2 with

$ricc2
  mp2
$response
 gradient

in the control file produces the gradients in the output, but the gradient file is not created.

Kind regards,
Evgeniy

uwe:
Hi,

using the gradient option in the $response keyword will not cause ricc2 to write energy and gradients to the control file (or the energy and gradient file). See documentation for $response and the option gradient:

--- Quote ---In difference to the geoopt keyword in the data group $ricc2 this can be used to compute gradients
for several methods within a loop over models; but gradients and energies
will not be written to the data groups $grad and $energy as needed for geometry optimizations.
--- End quote ---
Chapter 24, keywords for module ricc2.

So instead of asking for the gradient in $response, use the same keywords as for a geometry optimization:

$ricc2
  mp2
  geoopt model=mp2

or

$ricc2
  cc2
  geoopt model=cc2

for ground state MP2 or CC2 resp.

If you run dscf and ricc2, you will get the single-point energy and gradient of the coordinates as defined in the coord file.

evgeniy:
Many thanks!!!  :)

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